Structural design inverse problems for topological indices in QSAR/QSPR studies

Скворцова, М. И.; Baskin, Igor I.; Palyulin, V. A.; Slovokhotova, O. L.; Зефиров, Н. С.

doi:10.1063/1.47751

Cited by 8 publications

(13 citation statements)

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“…Combinatorial explosion in inverse problems Several groups of authors have approached the ''inverse problem'' of finding chemical structures corresponding to given values or ranges of particular TIs. The first is the Moscow school around Academician Nikolai Serafimovich Zefirov, that includes Drs Palyulin, Skvortsova, and Baskin [49][50][51][52][53][54][55][56][57][58][59][60]. Another remarkable group is around Dr Jean-Loup Faulon [61][62][63][64][65][66][67][68].…”

Section: Triplet and Kier-hall Indices With Very Low Degeneracy Corrementioning

confidence: 99%

Can topological indices transmit information on properties but not on structures?

Balaban

2005

J Comput Aided Mol Des

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A survey of several topological indices (TIs) is provided according to the nature (integers or real numbers) of the local vertex invariants (LOVIs) and of the resulting molecular descriptor (TI). The 1st generation TIs such as the Wiener index when both the LOVIs and the TI are integers have a very high degeneracy. This fact can become an asset for the problem under discussion: when confronted with the "inverse problem" (reverse engineering) such indices lead to a combinatorial explosion of possible solutions. On the other extreme, TIs with very low degeneracy may also offer the possibility to transmit information on properties but not on structures, because they may be too difficult to lend themselves to reverse engineering in a reasonable amount of time. Several such indices are discussed: the novel second-generation index G (derived from the average distance-based connectivity index J in order to include a dependence on graph size and cyclicity), and third-generation indices such as the triplet TI denoted by DN2S(4) or the Kier-Hall index TOTOP. The intercorrelation of these indices is discussed: G is almost linearly-correlated with DN2S(4), and shows a different type of correlation with TOTOP.

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Section: Triplet and Kier-hall Indices With Very Low Degeneracy Corrementioning

confidence: 99%

Can topological indices transmit information on properties but not on structures?

Balaban

2005

J Comput Aided Mol Des

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“…A review of i‐QSPR with TI is written by Skvortsova et al . Main advantages of topological and connectivity indices‐based methods as compared to GCM‐based ones are their abilities to handle the connectivity and so to restrict the generation.…”

Section: Inverse Qspr Approaches and Applicationsmentioning

confidence: 99%

Inverse‐QSPR for de novo Design: A Review

Gantzer

Creton

Nieto‐Draghi

2019

Molecular Informatics

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The use of computer tools to solve chemistry‐related problems has given rise to a large and increasing number of publications these last decades. This new field of science is now well recognized and labelled Chemoinformatics. Among all chemoinformatics techniques, the use of statistical based approaches for property predictions has been the subject of numerous research reflecting both new developments and many cases of applications. The so obtained predictive models relating a property to molecular features – descriptors – are gathered under the acronym QSPR, for Quantitative Structure Property Relationships. Apart from the obvious use of such models to predict property values for new compounds, their use to virtually synthesize new molecules – de novo design – is currently a high‐interest subject. Inverse‐QSPR (i‐QSPR) methods have hence been developed to accelerate the discovery of new materials that meet a set of specifications. In the proposed manuscript, we review existing i‐QSPR methodologies published in the open literature in a way to highlight developments, applications, improvements and limitations of each.

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“…Indeed, the reverse reconstruction of molecular graphs from descriptors is a very difficult and, in some cases, impossible task known in QSAR as the "inverse" problem. [33][34] From the practical point of view, it concerns generation of molecular structures possessing desired property values. Attempts to solve this problem have been reported by Gordeeva et al, [35] Skvortsova et al, [36] and Faulon et al [37] who observed some degeneracy of solutions, when several chemical structures corresponded to one set of molecular descriptor values.…”

Section: Representation Of Chemical Objects In Chemoinformaticsmentioning

confidence: 99%

Chemoinformatics as a Theoretical Chemistry Discipline

Varnek

Baskin

2011

Molecular Informatics

101

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Here, chemoinformatics is considered as a theoretical chemistry discipline complementary to quantum chemistry and force-field molecular modeling. These three fields are compared with respect to molecular representation, inference mechanisms, basic concepts and application areas. A chemical space, a fundamental concept of chemoinformatics, is considered with respect to complex relations between chemical objects (graphs or descriptor vectors). Statistical Learning Theory, one of the main mathematical approaches in structure-property modeling, is briefly reviewed. Links between chemoinformatics and its "sister" fields - machine learning, chemometrics and bioinformatics are discussed.

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Structural design inverse problems for topological indices in QSAR/QSPR studies

Cited by 8 publications

References 1 publication

Can topological indices transmit information on properties but not on structures?

Can topological indices transmit information on properties but not on structures?

Inverse‐QSPR for de novo Design: A Review

Chemoinformatics as a Theoretical Chemistry Discipline

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